(4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

C32H29Cl3F5N3O5 — CID 134200021

IUPAC(4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)Oc1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C32H29Cl3F5N3O5/c1-17(2)25(27(44)32(39,40)30(47)41-16-31(36,37)38)42-29(46)26(19-8-4-3-5-9-19)43-28(45)24(12-18-7-6-10-20(33)11-18)48-23-14-21(34)13-22(35)15-23/h3-11,13-15,17,24-26H,12,16H2,1-2H3,(H,41,47)(H,42,46)(H,43,45)/t24-,25-,26-/m0/s1
InChIKeyMCCRWGAOZGFUCT-GSDHBNRESA-N
MW736.95 g/mol
LogP6.52
Rot. Bonds14

About (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

(4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 134200021) has the molecular formula C32H29Cl3F5N3O5 and a molecular weight of 736.95 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
PubChem CID134200021
Molecular FormulaC32H29Cl3F5N3O5
Molecular Weight736.95 g/mol
Exact Mass735.11
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)Oc1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C32H29Cl3F5N3O5/c1-17(2)25(27(44)32(39,40)30(47)41-16-31(36,37)38)42-29(46)26(19-8-4-3-5-9-19)43-28(45)24(12-18-7-6-10-20(33)11-18)48-23-14-21(34)13-22(35)15-23/h3-11,13-15,17,24-26H,12,16H2,1-2H3,(H,41,47)(H,42,46)(H,43,45)/t24-,25-,26-/m0/s1
InChIKeyMCCRWGAOZGFUCT-GSDHBNRESA-N
XLogP6.52
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.95
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide with MolForge

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Related Compounds

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CID 122521927
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US11001555, Example 18
CID 134284155
(4S)-4-[[(2S)-2-[[(2S)-3-(3-Chlorophenyl)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
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3,5-Dichloro-N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide
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deamino-Phg(3-Cl)-Phe(3-Cl)-nTyr(Me)-Val-Unk
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US10865182, Example 12
CID 138618634

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 134200021) is (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)Oc1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The InChIKey is MCCRWGAOZGFUCT-GSDHBNRESA-N. The full InChI is InChI=1S/C32H29Cl3F5N3O5/c1-17(2)25(27(44)32(39,40)30(47)41-16-31(36,37)38)42-29(46)26(19-8-4-3-5-9-19)43-28(45)24(12-18-7-6-10-20(33)11-18)48-23-14-21(34)13-22(35)15-23/h3-11,13-15,17,24-26H,12,16H2,1-2H3,(H,41,47)(H,42,46)(H,43,45)/t24-,25-,26-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
(4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 736.95 g/mol, XLogP of 6.52, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 134200021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).